4-propan-2-ylbenzene-1,3-dicarbaldehyde

C11H12O2 — CID 86643444

IUPAC4-propan-2-ylbenzene-1,3-dicarbaldehyde
SMILESCC(C)c1ccc(C=O)cc1C=O
InChIInChI=1S/C11H12O2/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-8H,1-2H3
InChIKeyJQDZDAOUBYJRRZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.43
Rot. Bonds3

About 4-propan-2-ylbenzene-1,3-dicarbaldehyde

4-propan-2-ylbenzene-1,3-dicarbaldehyde (PubChem CID 86643444) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-propan-2-ylbenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4-propan-2-ylbenzene-1,3-dicarbaldehyde
PubChem CID86643444
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name4-propan-2-ylbenzene-1,3-dicarbaldehyde
SMILESCC(C)c1ccc(C=O)cc1C=O
InChIInChI=1S/C11H12O2/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-8H,1-2H3
InChIKeyJQDZDAOUBYJRRZ-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylbenzene-1,3-dicarbaldehyde?
The IUPAC name of 4-propan-2-ylbenzene-1,3-dicarbaldehyde (CID 86643444) is 4-propan-2-ylbenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4-propan-2-ylbenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4-propan-2-ylbenzene-1,3-dicarbaldehyde is CC(C)c1ccc(C=O)cc1C=O.
What is the InChIKey of 4-propan-2-ylbenzene-1,3-dicarbaldehyde?
The InChIKey is JQDZDAOUBYJRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(2)11-4-3-9(6-12)5-10(11)7-13/h3-8H,1-2H3.
What are the key properties of 4-propan-2-ylbenzene-1,3-dicarbaldehyde?
4-propan-2-ylbenzene-1,3-dicarbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylbenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 86643444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).